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CAS Number:
SMILES : COc1ccc(cc1OC)C=CC(=O)NCCc2ccc3OCOc3c2
CHEM : (2E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)acrylam
ide
MOL FOR: C20 H21 N1 O5
MOL WT : 355.39
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 522.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 222.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.71E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.61E-009 (Modified Grain method)
Subcooled liquid VP: 7.5E-009 mm Hg (25 deg C, Mod-Grain method)
: 1E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.77
log Kow used: 3.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.51026 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylamides
Amides
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.53E-016 atm-m3/mole (2.56E-011 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.479E-012 atm-m3/mole (2.512E-007 Pa-m3/mole)
VP: 5.71E-011 mm Hg (source: MPBPVP)
WS: 10.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.19 (KowWin est)
Log Kaw used: -13.985 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.175
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3708
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0523 (months )
Biowin4 (Primary Survey Model) : 3.7804 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6383
Biowin6 (MITI Non-Linear Model): 0.4503
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1143
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1E-006 Pa (7.5E-009 mm Hg)
Log Koa (Koawin est ): 17.175
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3
Octanol/air (Koa) model: 3.67E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.991
Mackay model : 0.996
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.6551 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 101.3150 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.301 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.267 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.993 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.136E+004 L/kg (MCI method)
Log Koc: 4.617 (MCI method)
Koc : 596.8 L/kg (Kow method)
Log Koc: 2.776 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.774 (BCF = 59.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4494 days (HL = 0.3553 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.890 (BCF = 77.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.890 (BAF = 77.7)
log Kow used: 3.19 (estimated)
Volatilization from Water:
Henry LC: 2.53E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.363E+012 hours (1.818E+011 days)
Half-Life from Model Lake : 4.759E+013 hours (1.983E+012 days)
Removal In Wastewater Treatment:
Total removal: 7.67 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.53 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.72e-007 2.37 1000
Water 6.13 1.44e+003 1000
Soil 74.9 2.88e+003 1000
Sediment 19 1.3e+004 0
Persistence Time: 3.51e+003 hr